1-N-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-[8-(4-phenylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl]benzene-1,3-diamine

C70H45N3S2 — CID 118532807

IUPAC1-N-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-[8-(4-phenylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl]benzene-1,3-diamine
SMILESc1ccc(-c2ccc(N3c4cc(-c5cc(N(c6ccccc6)c6ccc7c(c6)sc6ccccc67)cc(N(c6ccccc6)c6ccc7sc8ccccc8c7c6)c5)ccc4-c4cccc5cccc3c45)cc2)cc1
InChIInChI=1S/C70H45N3S2/c1-4-16-46(17-5-1)47-30-33-53(34-31-47)73-64-27-15-19-48-18-14-26-62(70(48)64)58-37-32-49(42-65(58)73)50-40-56(71(51-20-6-2-7-21-51)54-36-39-68-63(44-54)60-25-11-13-29-67(60)74-68)43-57(41-50)72(52-22-8-3-9-23-52)55-35-38-61-59-24-10-12-28-66(59)75-69(61)45-55/h1-45H
InChIKeyKLSXZLMHLFPOAB-UHFFFAOYSA-N
MW992.29 g/mol
LogP21.30
Rot. Bonds9

About 1-N-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-[8-(4-phenylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl]benzene-1,3-diamine

1-N-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-[8-(4-phenylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl]benzene-1,3-diamine (PubChem CID 118532807) has the molecular formula C70H45N3S2 and a molecular weight of 992.29 g/mol. Its IUPAC name is 1-N-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-[8-(4-phenylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-[8-(4-phenylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl]benzene-1,3-diamine
PubChem CID118532807
Molecular FormulaC70H45N3S2
Molecular Weight992.29 g/mol
Exact Mass991.31
IUPAC Name1-N-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-[8-(4-phenylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl]benzene-1,3-diamine
SMILESc1ccc(-c2ccc(N3c4cc(-c5cc(N(c6ccccc6)c6ccc7c(c6)sc6ccccc67)cc(N(c6ccccc6)c6ccc7sc8ccccc8c7c6)c5)ccc4-c4cccc5cccc3c45)cc2)cc1
InChIInChI=1S/C70H45N3S2/c1-4-16-46(17-5-1)47-30-33-53(34-31-47)73-64-27-15-19-48-18-14-26-62(70(48)64)58-37-32-49(42-65(58)73)50-40-56(71(51-20-6-2-7-21-51)54-36-39-68-63(44-54)60-25-11-13-29-67(60)74-68)43-57(41-50)72(52-22-8-3-9-23-52)55-35-38-61-59-24-10-12-28-66(59)75-69(61)45-55/h1-45H
InChIKeyKLSXZLMHLFPOAB-UHFFFAOYSA-N
XLogP21.30
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.29
LogP ≤ 521.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-N-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-[8-(4-phenylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl]benzene-1,3-diamine with MolForge

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Related Compounds

4-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-N-phenylaniline
CID 129134093
7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine
CID 131979873
14-phenyl-N-(4-phenylphenyl)-N-(35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28(36),29,31,33-octadecaen-5-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-4-amine
CID 130465154
2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 131979910
7-N-[3-(N-dibenzothiophen-2-ylanilino)phenyl]-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine;2-N,7-N-dinaphthalen-2-yl-2-N-phenyl-7-N-[3-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]dibenzothiophene-2,7-diamine;2-N,2-N-diphenyl-7-N-[3-(N-phenylanilino)phenyl]-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 161361054
10-dibenzothiophen-3-yl-N-(3-phenylphenyl)-N-(4-phenylphenyl)phenoxazin-3-amine
CID 164811783
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-2-amine
CID 167182893
N-[3-(5-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 177100484
N-(3-dibenzothiophen-2-ylphenyl)-10-phenyl-N-(4-phenylphenyl)spiro[acridine-9,9'-fluorene]-2'-amine
CID 155240364
5-[4-(N-dibenzothiophen-3-yl-3-phenylanilino)naphthalen-1-yl]-1-N,1-N,3-N-triphenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine
CID 146588762
N-[3-(4-carbazol-9-ylphenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 121329672
1-N,5-di(dibenzothiophen-2-yl)-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenylbenzene-1,3-diamine;1-N,3-N,5-tri(dibenzothiophen-2-yl)-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)benzene-1,3-diamine;1-N,3-N,5-tri(dibenzothiophen-2-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 161015507

Frequently Asked Questions

What is the IUPAC name of 1-N-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-[8-(4-phenylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl]benzene-1,3-diamine?
The IUPAC name of 1-N-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-[8-(4-phenylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl]benzene-1,3-diamine (CID 118532807) is 1-N-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-[8-(4-phenylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl]benzene-1,3-diamine.
What is the SMILES notation for 1-N-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-[8-(4-phenylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl]benzene-1,3-diamine?
The canonical SMILES for 1-N-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-[8-(4-phenylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl]benzene-1,3-diamine is c1ccc(-c2ccc(N3c4cc(-c5cc(N(c6ccccc6)c6ccc7c(c6)sc6ccccc67)cc(N(c6ccccc6)c6ccc7sc8ccccc8c7c6)c5)ccc4-c4cccc5cccc3c45)cc2)cc1.
What is the InChIKey of 1-N-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-[8-(4-phenylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl]benzene-1,3-diamine?
The InChIKey is KLSXZLMHLFPOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H45N3S2/c1-4-16-46(17-5-1)47-30-33-53(34-31-47)73-64-27-15-19-48-18-14-26-62(70(48)64)58-37-32-49(42-65(58)73)50-40-56(71(51-20-6-2-7-21-51)54-36-39-68-63(44-54)60-25-11-13-29-67(60)74-68)43-57(41-50)72(52-22-8-3-9-23-52)55-35-38-61-59-24-10-12-28-66(59)75-69(61)45-55/h1-45H.
What are the key properties of 1-N-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-[8-(4-phenylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl]benzene-1,3-diamine?
1-N-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-[8-(4-phenylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl]benzene-1,3-diamine has a molecular weight of 992.29 g/mol, XLogP of 21.30, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-[8-(4-phenylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl]benzene-1,3-diamine is sourced from PubChem (CID 118532807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).